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3-Chlorobenzoyl chloride structure
3-Chlorobenzoyl chloride structure

3-Chlorobenzoyl chloride

Iupac Name:3-chlorobenzoyl chloride
CAS No.:618-46-2
Molecular Weight:175.008
Modify Date.:2022-02-11
1. Names and Identifiers
1.1 Name
3-Chlorobenzoyl chloride
1.2 Synonyms

3-Chlorobenzoic acid chloride 3-chloro-benzoylchlorid Benzoyl chloride, 3-chloro- Benzoyl chloride, m-chloro- benzoylchloride,3-chloro- LABOTEST-BB LTBB000523 M-CHLOROBENZOYL CHLORIDE MCOC NSC 41886

1.3 CAS No.
618-46-2
1.4 CID
69252
1.5 EINECS(EC#)
210-552-6
1.6 Molecular Formula
C7H4Cl2O (isomer)
1.7 Inchi
InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
1.8 InChkey
WHIHIKVIWVIIER-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)Cl)C(=O)Cl
1.10 Isomers Smiles
C1=CC(=CC(=C1)Cl)C(=O)Cl
2. Properties
3.1 Density
1.36
3.1 Melting point
44
3.1 Boiling point
223-225℃
3.1 Refractive index
1.568-1.57
3.1 Flash Point
110℃
3.1 Precise Quality
173.96400
3.1 PSA
17.07000
3.1 logP
2.71900
3.1 Appearance
Clear liquid
3.2 Storage
Moisture Sensitive. Store under Nitrogen. Ambient temperatures.
3.3 Chemical Properties
clear colourless liquid 3-Chlorobenzoyl chloride Preparation Products And Raw materials Raw materials
3.4 Color/Form
Clear colorless
3.5 Water Solubility
Decomposes
3.6 StorageTemp
Store in a cool, dry place. Store in a tightly closed container. Corrosives area.
3. Safety and Handling
4.1 Hazard Codes
C
4.1 Risk Statements
R34
4.1 Safety Statements
S26;S28
4.1 Packing Group
II
4.1 Hazard Class
8
4.1 RIDADR
250kgs
4.1 WGK Germany
1
4.1 Safety
Hazard Codes:C
Risk Statements:34-36/37
34:Causes burns
36/37:Irritating to eyes and respiratory system
Safety Statements:26-36/37/39-45-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR:UN 3265 8/PG 2
WGK Germany:1
HazardClass:8
PackingGroup:II
Hazard Note:Corrosive
HS Code:29163900
4.2 Sensitive
Moisture Sensitive
4.3 Specification

clear colourless liquid
Safety Statements:26-36/37/39-45-28A
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:175.008g/mol
  • Molecular Formula:C7H4Cl2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:173.9639201
  • Monoisotopic Mass:173.9639201
  • Complexity:136
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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